prompt
stringlengths 200
570
| completion
stringclasses 6
values | subset
stringclasses 2
values | scaffold
stringlengths 3
70
| ground_truth_labels
listlengths 3
3
| ground_truth_smiles
listlengths 3
3
| toxicity_values
listlengths 3
3
|
|---|---|---|---|---|---|---|
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Options:
Option A: CCOP(=S)(OCC)OC(C)=CC(=O)OC
Option B: CCCCCCCCCCCl
Option C: OCC(CO)(CCl)CCl
|
B < C < A
|
random
|
N/A
|
[
"B",
"C",
"A"
] |
[
"CCCCCCCCCCCl",
"OCC(CO)(CCl)CCl",
"CCOP(=S)(OCC)OC(C)=CC(=O)OC"
] |
[
-0.3429999999999999,
2.129,
6.282
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C(=C(c1ccccc1)c1ccccc1)c1ccccc1.
Options:
Option A: CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
Option B: CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1
Option C: CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
|
A < C < B
|
scaffold
|
C(=C(c1ccccc1)c1ccccc1)c1ccccc1
|
[
"A",
"C",
"B"
] |
[
"CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1",
"CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1",
"CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1"
] |
[
1.849,
2.378,
2.812
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C(=Cc1ccccc1)c1ccccc1.
Options:
Option A: CN(C)c1ccc(C=Cc2ccccc2)cc1
Option B: Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
Option C: O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
|
B < C < A
|
scaffold
|
C(=Cc1ccccc1)c1ccccc1
|
[
"B",
"C",
"A"
] |
[
"Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1",
"O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1",
"CN(C)c1ccc(C=Cc2ccccc2)cc1"
] |
[
1.45,
1.533,
3.65
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C(=[NH+]c1ccccc1)c1ccccc1.
Options:
Option A: CCc1ccc([N+]([O-])=Cc2ccccc2)cc1
Option B: CCOC(=O)c1ccc([N+]([O-])=Cc2ccc(N(CC)CC)cc2)cc1
Option C: CCCCOC(=O)c1ccc([N+]([O-])=Cc2ccc(N(CC)CC)cc2)cc1
|
C < A < B
|
scaffold
|
C(=[NH+]c1ccccc1)c1ccccc1
|
[
"C",
"A",
"B"
] |
[
"CCCCOC(=O)c1ccc([N+]([O-])=Cc2ccc(N(CC)CC)cc2)cc1",
"CCc1ccc([N+]([O-])=Cc2ccccc2)cc1",
"CCOC(=O)c1ccc([N+]([O-])=Cc2ccc(N(CC)CC)cc2)cc1"
] |
[
2.186,
2.224,
2.833
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1=CC(c2ccccc2)C=CN1.
Options:
Option A: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
Option B: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
Option C: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
|
A < C < B
|
scaffold
|
C1=CC(c2ccccc2)C=CN1
|
[
"A",
"C",
"B"
] |
[
"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1",
"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]",
"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C"
] |
[
1.37,
2.49,
2.714
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1=CC2C3C=CC(C3)C2C1.
Options:
Option A: C=CC(=O)OC1C=CC2C3C=CC(C3)C12
Option B: ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
Option C: C1=CC2C3C=CC(C3)C2C1
|
A < C < B
|
scaffold
|
C1=CC2C3C=CC(C3)C2C1
|
[
"A",
"C",
"B"
] |
[
"C=CC(=O)OC1C=CC2C3C=CC(C3)C12",
"C1=CC2C3C=CC(C3)C2C1",
"ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl"
] |
[
1.265,
2.573,
3.97
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1=CC2CC(C1)C2.
Options:
Option A: CC1=CCC2CC1C2(C)C
Option B: CC1(C)C2CC=C(CCO)C1C2
Option C: CC1(C)C2CC=C(C=O)C1C2
|
A < C < B
|
scaffold
|
C1=CC2CC(C1)C2
|
[
"A",
"C",
"B"
] |
[
"CC1=CCC2CC1C2(C)C",
"CC1(C)C2CC=C(C=O)C1C2",
"CC1(C)C2CC=C(CCO)C1C2"
] |
[
1.5659999999999998,
1.815,
2.271
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1=CC2CC1C1CCCC21.
Options:
Option A: ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl
Option B: ClC1=C(Cl)C2(Cl)C3CC(Cl)CC3C1(Cl)C2(Cl)Cl
Option C: ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl
|
B < A < C
|
scaffold
|
C1=CC2CC1C1CCCC21
|
[
"B",
"A",
"C"
] |
[
"ClC1=C(Cl)C2(Cl)C3CC(Cl)CC3C1(Cl)C2(Cl)Cl",
"ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl",
"ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl"
] |
[
1.875,
2.914,
3.312
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1=CC2CCC1C2.
Options:
Option A: ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
Option B: C1=CC2CCC1C2
Option C: O=C(Cl)C1C2C=CC(C2)C1C(=O)Cl
|
B < C < A
|
scaffold
|
C1=CC2CCC1C2
|
[
"B",
"C",
"A"
] |
[
"C1=CC2CCC1C2",
"O=C(Cl)C1C2C=CC(C2)C1C(=O)Cl",
"ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl"
] |
[
0.921,
1.948,
3.299
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1=CC2OC3CCC(C2CC1)C31CO1.
Options:
Option A: CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2
Option B: CC1=CC2OC3C(O)C(O)C(C)(C2(CO)CC1O)C31CO1
Option C: CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2
|
B < A < C
|
scaffold
|
C1=CC2OC3CCC(C2CC1)C31CO1
|
[
"B",
"A",
"C"
] |
[
"CC1=CC2OC3C(O)C(O)C(C)(C2(CO)CC1O)C31CO1",
"CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2",
"CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2"
] |
[
3.908,
3.973,
5.238
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1=CCCC1.
Options:
Option A: C1=CCCC1
Option B: OC1C=CCC1
Option C: FC1(F)C(Cl)=C(Cl)C(F)(F)C1(F)F
|
A < B < C
|
scaffold
|
C1=CCCC1
|
[
"A",
"B",
"C"
] |
[
"C1=CCCC1",
"OC1C=CCC1",
"FC1(F)C(Cl)=C(Cl)C(F)(F)C1(F)F"
] |
[
1.614,
2.253,
2.942
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1=CCCCC1.
Options:
Option A: NC(=S)C1CC=CCC1
Option B: CC1(C(=O)O)CC=CCC1
Option C: CCCCC(CC)COC(=O)C1=C(C(=O)OCC(CC)CCCC)CCCC1
|
C < B < A
|
scaffold
|
C1=CCCCC1
|
[
"C",
"B",
"A"
] |
[
"CCCCC(CC)COC(=O)C1=C(C(=O)OCC(CC)CCCC)CCCC1",
"CC1(C(=O)O)CC=CCC1",
"NC(=S)C1CC=CCC1"
] |
[
0.539,
1.816,
3.451
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1=COCCC1.
Options:
Option A: CCOC1CC(C)C=CO1
Option B: NCC1CCC=CO1
Option C: CCOC1CCC=CO1
|
C < A < B
|
scaffold
|
C1=COCCC1
|
[
"C",
"A",
"B"
] |
[
"CCOC1CCC=CO1",
"CCOC1CC(C)C=CO1",
"NCC1CCC=CO1"
] |
[
1.318,
1.621,
2.0540000000000003
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1=Cc2ccccc2NC1.
Options:
Option A: CC1=CC(C)(C)Nc2ccccc21
Option B: CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
Option C: CCOC(=O)N1CC=Cc2ccccc21
|
A < B < C
|
scaffold
|
C1=Cc2ccccc2NC1
|
[
"A",
"B",
"C"
] |
[
"CC1=CC(C)(C)Nc2ccccc21",
"CCOc1ccc2c(c1)C(C)=CC(C)(C)N2",
"CCOC(=O)N1CC=Cc2ccccc21"
] |
[
1.938,
2.434,
3.018
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CC1.
Options:
Option A: CCCCOC(=O)C1CC1OCCCC
Option B: NC1CC1
Option C: CCCCCCCCCCCCCCCCOC(=O)C1CC1
|
C < B < A
|
scaffold
|
C1CC1
|
[
"C",
"B",
"A"
] |
[
"CCCCCCCCCCCCCCCCOC(=O)C1CC1",
"NC1CC1",
"CCCCOC(=O)C1CC1OCCCC"
] |
[
1.406,
2.108,
3.951
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CC2CCC1C2.
Options:
Option A: O=NN(CCCl)C(=O)NC1CC2CCC1C2
Option B: CC(=O)OC1CC2CCC1(C)C2(C)C
Option C: OCC1CC2CCC1C2
|
B < C < A
|
scaffold
|
C1CC2CCC1C2
|
[
"B",
"C",
"A"
] |
[
"CC(=O)OC1CC2CCC1(C)C2(C)C",
"OCC1CC2CCC1C2",
"O=NN(CCCl)C(=O)NC1CC2CCC1C2"
] |
[
1.336,
1.897,
3.471
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CC2OCCC2O1.
Options:
Option A: O=[N+]([O-])OC1COC2C(O)COC12
Option B: OC1COC2C(O)COC12
Option C: O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12
|
B < A < C
|
scaffold
|
C1CC2OCCC2O1
|
[
"B",
"A",
"C"
] |
[
"OC1COC2C(O)COC12",
"O=[N+]([O-])OC1COC2C(O)COC12",
"O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12"
] |
[
0.782,
1.978,
2.5
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CCC(NC2CCCCC2)CC1.
Options:
Option A: O=NN(C1CCCCC1)C1CCCCC1
Option B: CN(C1CCCCC1)C1CCCCC1
Option C: C1CCC(NC2CCCCC2)CC1
|
A < B < C
|
scaffold
|
C1CCC(NC2CCCCC2)CC1
|
[
"A",
"B",
"C"
] |
[
"O=NN(C1CCCCC1)C1CCCCC1",
"CN(C1CCCCC1)C1CCCCC1",
"C1CCC(NC2CCCCC2)CC1"
] |
[
1.624,
2.641,
2.687
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CCC2OC2C1.
Options:
Option A: C=CCOC(=O)C1CC2OC2CC1C
Option B: CC(=O)OCC1CC2OC2CC1C
Option C: C=CC1CCC2OC2C1
|
B < C < A
|
scaffold
|
C1CCC2OC2C1
|
[
"B",
"C",
"A"
] |
[
"CC(=O)OCC1CC2OC2CC1C",
"C=CC1CCC2OC2C1",
"C=CCOC(=O)C1CC2OC2CC1C"
] |
[
1.281,
1.793,
2.594
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CCCC1.
Options:
Option A: C1CCCC1
Option B: CCC1(NC(N)=O)CCCC1
Option C: O=S(=O)(F)C1CCC(S(=O)(=O)F)C1
|
A < B < C
|
scaffold
|
C1CCCC1
|
[
"A",
"B",
"C"
] |
[
"C1CCCC1",
"CCC1(NC(N)=O)CCCC1",
"O=S(=O)(F)C1CCC(S(=O)(=O)F)C1"
] |
[
0.789,
2.216,
4.472
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CCCCC1.
Options:
Option A: OCCNC1CCCCC1
Option B: N#CC1(O)CCCCC1
Option C: O=C=NCC1CCC(CN=C=O)CC1
|
A < C < B
|
scaffold
|
C1CCCCC1
|
[
"A",
"C",
"B"
] |
[
"OCCNC1CCCCC1",
"O=C=NCC1CCC(CN=C=O)CC1",
"N#CC1(O)CCCCC1"
] |
[
0.573,
2.084,
4.097
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CCCNCC1.
Options:
Option A: C1CCCNCC1
Option B: CNS(=O)(=O)OCC(=O)N1CCCCCC1
Option C: CCSC(=O)N1CCCCCC1
|
B < A < C
|
scaffold
|
C1CCCNCC1
|
[
"B",
"A",
"C"
] |
[
"CNS(=O)(=O)OCC(=O)N1CCCCCC1",
"C1CCCNCC1",
"CCSC(=O)N1CCCCCC1"
] |
[
2.089,
2.384,
2.7060000000000004
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CCNC1.
Options:
Option A: CCOC(=O)C1CCCN1N=O
Option B: CNC(=O)ON=C(C)SCC(=O)N1CCCC1
Option C: O=NN1CCCC1
|
A < C < B
|
scaffold
|
C1CCNC1
|
[
"A",
"C",
"B"
] |
[
"CCOC(=O)C1CCCN1N=O",
"O=NN1CCCC1",
"CNC(=O)ON=C(C)SCC(=O)N1CCCC1"
] |
[
1.537,
2.046,
4.023
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CCNCC1.
Options:
Option A: C1CCNCC1
Option B: C=C(C)C(=O)OCCN1CCCCC1
Option C: O=NN(CCCl)C(=O)NCCS(=O)(=O)N1CCCCC1
|
B < A < C
|
scaffold
|
C1CCNCC1
|
[
"B",
"A",
"C"
] |
[
"C=C(C)C(=O)OCCN1CCCCC1",
"C1CCNCC1",
"O=NN(CCCl)C(=O)NCCS(=O)(=O)N1CCCCC1"
] |
[
1.747,
2.3280000000000003,
3.417
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CCOC1.
Options:
Option A: C=CC1(C)CCC(C(C)(C)O)O1
Option B: C1CCOC1
Option C: CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
|
C < B < A
|
scaffold
|
C1CCOC1
|
[
"C",
"B",
"A"
] |
[
"CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O",
"C1CCOC1",
"C=CC1(C)CCC(C(C)(C)O)O1"
] |
[
1.013,
1.408,
2.17
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CCOCC1.
Options:
Option A: OCC1OC(O)C(O)C(O)C1O
Option B: COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O
Option C: CC(C)=CC1CC(C)CCO1
|
A < C < B
|
scaffold
|
C1CCOCC1
|
[
"A",
"C",
"B"
] |
[
"OCC1OC(O)C(O)C(O)C1O",
"CC(C)=CC1CC(C)CCO1",
"COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O"
] |
[
0.8440000000000001,
1.555,
3.849
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CN1.
Options:
Option A: OCCN1CC1
Option B: CC1CN1
Option C: C=CN1CC1
|
C < A < B
|
scaffold
|
C1CN1
|
[
"C",
"A",
"B"
] |
[
"C=CN1CC1",
"OCCN1CC1",
"CC1CN1"
] |
[
2.895,
3.071,
3.478
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CNCCN1.
Options:
Option A: O=NN1CCNCC1
Option B: OCCN1CCNCC1
Option C: O=C(CCBr)N1CCN(C(=O)CCBr)CC1
|
B < A < C
|
scaffold
|
C1CNCCN1
|
[
"B",
"A",
"C"
] |
[
"OCCN1CCNCC1",
"O=NN1CCNCC1",
"O=C(CCBr)N1CCN(C(=O)CCBr)CC1"
] |
[
1.423,
1.707,
3.209
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CO1.
Options:
Option A: CO[Si](CCCOCC1CO1)(OC)OC
Option B: CCOC(=O)C=CC(=O)OCC1CO1
Option C: O=CC=CC1CO1
|
A < B < C
|
scaffold
|
C1CO1
|
[
"A",
"B",
"C"
] |
[
"CO[Si](CCCOCC1CO1)(OC)OC",
"CCOC(=O)C=CC(=O)OCC1CO1",
"O=CC=CC1CO1"
] |
[
1.012,
2.092,
3.199
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1COCCN1.
Options:
Option A: C1COCCN1
Option B: CSC(C)(C)C=NOC(=O)N(C)SN1CCOCC1
Option C: OCCN1CCOCC1
|
C < A < B
|
scaffold
|
C1COCCN1
|
[
"C",
"A",
"B"
] |
[
"OCCN1CCOCC1",
"C1COCCN1",
"CSC(C)(C)C=NOC(=O)N(C)SN1CCOCC1"
] |
[
1.039,
1.919,
5.409
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1COCCO1.
Options:
Option A: CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
Option B: ClC1OCCOC1Cl
Option C: C1COCCO1
|
C < B < A
|
scaffold
|
C1COCCO1
|
[
"C",
"B",
"A"
] |
[
"C1COCCO1",
"ClC1OCCOC1Cl",
"CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC"
] |
[
1.3219999999999998,
2.047,
4.3580000000000005
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1COCO1.
Options:
Option A: CC(=O)CC1OCC(CCl)O1
Option B: C=CC1OCC(C)O1
Option C: CC1(C)OCC(CO)O1
|
C < B < A
|
scaffold
|
C1COCO1
|
[
"C",
"B",
"A"
] |
[
"CC1(C)OCC(CO)O1",
"C=CC1OCC(C)O1",
"CC(=O)CC1OCC(CCl)O1"
] |
[
1.276,
2.108,
3.173
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1COCOC1.
Options:
Option A: CC1(CCO)CCOCO1
Option B: O=[N+]([O-])C1(Br)COCOC1
Option C: CC(=O)OC1CC(C)OC(C)O1
|
A < C < B
|
scaffold
|
C1COCOC1
|
[
"A",
"C",
"B"
] |
[
"CC1(CCO)CCOCO1",
"CC(=O)OC1CC(C)OC(C)O1",
"O=[N+]([O-])C1(Br)COCOC1"
] |
[
1.22,
1.955,
2.668
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CS1.
Options:
Option A: CC1CS1
Option B: COCC1CS1
Option C: ClCC1CS1
|
B < A < C
|
scaffold
|
C1CS1
|
[
"B",
"A",
"C"
] |
[
"COCC1CS1",
"CC1CS1",
"ClCC1CS1"
] |
[
1.6869999999999998,
2.465,
3.434
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1CSCS1.
Options:
Option A: CCOP(=O)(OCC)SCC1(C)SCCS1
Option B: CNC(=O)ON=CC1(C)SCC(C)S1
Option C: CNC(=O)ON=CC1(C)SCCS1
|
A < C < B
|
scaffold
|
C1CSCS1
|
[
"A",
"C",
"B"
] |
[
"CCOP(=O)(OCC)SCC1(C)SCCS1",
"CNC(=O)ON=CC1(C)SCCS1",
"CNC(=O)ON=CC1(C)SCC(C)S1"
] |
[
4.033,
4.572,
5.37
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C1NCNCN1.
Options:
Option A: O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
Option B: CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1
Option C: CCN1CN(CC)CN(CC)C1
|
B < C < A
|
scaffold
|
C1NCNCN1
|
[
"B",
"C",
"A"
] |
[
"CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1",
"CCN1CN(CC)CN(CC)C1",
"O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1"
] |
[
2.023,
2.734,
3.347
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C=C1CCCCC1=CC=C1CCCC2CCCC12.
Options:
Option A: C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O
Option B: C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O)CC1O
Option C: C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(C)C(C)C)CC(O)CC1O
|
A < C < B
|
scaffold
|
C=C1CCCCC1=CC=C1CCCC2CCCC12
|
[
"A",
"C",
"B"
] |
[
"C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O",
"C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(C)C(C)C)CC(O)CC1O",
"C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O)CC1O"
] |
[
3.071,
5.072,
7.1
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold C=C1c2ccccc2CCc2ccccc21.
Options:
Option A: C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21
Option B: CNCCC=C1c2ccccc2CCc2ccccc21
Option C: CN(C)CCC=C1c2ccccc2CCc2ccccc21
|
A < B < C
|
scaffold
|
C=C1c2ccccc2CCc2ccccc21
|
[
"A",
"B",
"C"
] |
[
"C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21",
"CNCCC=C1c2ccccc2CCc2ccccc21",
"CN(C)CCC=C1c2ccccc2CCc2ccccc21"
] |
[
2.212,
2.72,
2.938
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold N=C1CNC(=O)CS1.
Options:
Option A: CC1C(=NOC(=O)N(C)SC(Cl)(Cl)Cl)SCC(=O)N1C
Option B: CNC(=O)ON=C1SCC(=O)NC1C
Option C: CNC(=O)ON=C1SC(C)C(=O)NC1(C)C
|
B < A < C
|
scaffold
|
N=C1CNC(=O)CS1
|
[
"B",
"A",
"C"
] |
[
"CNC(=O)ON=C1SCC(=O)NC1C",
"CC1C(=NOC(=O)N(C)SC(Cl)(Cl)Cl)SCC(=O)N1C",
"CNC(=O)ON=C1SC(C)C(=O)NC1(C)C"
] |
[
4.584,
5.032,
5.443
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold N=C1COCCS1.
Options:
Option A: CCC1OCCSC1=NOC(=O)NC
Option B: CNC(=O)ON=C1COCCS1
Option C: CNC(=O)ON=C1SCCOC1(C)C
|
B < A < C
|
scaffold
|
N=C1COCCS1
|
[
"B",
"A",
"C"
] |
[
"CNC(=O)ON=C1COCCS1",
"CCC1OCCSC1=NOC(=O)NC",
"CNC(=O)ON=C1SCCOC1(C)C"
] |
[
3.711,
4.06,
5.561
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold N=C1COCS1.
Options:
Option A: CNC(=O)ON=C1SCOC1(C)C
Option B: CCC1OCSC1=NOC(=O)NC
Option C: C=CCNC(=O)ON=C1SCOC1C
|
C < B < A
|
scaffold
|
N=C1COCS1
|
[
"C",
"B",
"A"
] |
[
"C=CCNC(=O)ON=C1SCOC1C",
"CCC1OCSC1=NOC(=O)NC",
"CNC(=O)ON=C1SCOC1(C)C"
] |
[
2.679,
3.93,
5.009
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold N=C1CSC(=N)S1.
Options:
Option A: CC(C)N=C1SC(=NOC(=O)N(C)SC(Cl)(Cl)Cl)C(C)(C)S1
Option B: CNC(=O)ON=C1SC(=NN(C)C)SC1(C)C
Option C: CNC(=O)ON=C1SC(=NC(C)C)SC1(C)C
|
A < C < B
|
scaffold
|
N=C1CSC(=N)S1
|
[
"A",
"C",
"B"
] |
[
"CC(C)N=C1SC(=NOC(=O)N(C)SC(Cl)(Cl)Cl)C(C)(C)S1",
"CNC(=O)ON=C1SC(=NC(C)C)SC1(C)C",
"CNC(=O)ON=C1SC(=NN(C)C)SC1(C)C"
] |
[
3.274,
4.4910000000000005,
5.186
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold N=C1CSCCS1.
Options:
Option A: CNC(=O)ON=C1SCCSC1(C)C
Option B: CCCC(=O)N(C)C(=O)ON=C1CSCCS1
Option C: CNC(=O)ON=C1CSCCS1
|
B < C < A
|
scaffold
|
N=C1CSCCS1
|
[
"B",
"C",
"A"
] |
[
"CCCC(=O)N(C)C(=O)ON=C1CSCCS1",
"CNC(=O)ON=C1CSCCS1",
"CNC(=O)ON=C1SCCSC1(C)C"
] |
[
2.14,
4.138,
5.938
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold N=C1CSCS1.
Options:
Option A: CNC(=O)ON=C1SCSC1(C)C
Option B: CNC(=O)ON=C1SC(C)(C)SC1C
Option C: CNC(=O)ON=C1CSCS1
|
C < B < A
|
scaffold
|
N=C1CSCS1
|
[
"C",
"B",
"A"
] |
[
"CNC(=O)ON=C1CSCS1",
"CNC(=O)ON=C1SC(C)(C)SC1C",
"CNC(=O)ON=C1SCSC1(C)C"
] |
[
4.17,
5.361000000000001,
5.517
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold N=C1SCCS1.
Options:
Option A: CCOP(=O)(N=C1SCCS1)OCC
Option B: COP(=O)(N=C1SCC(C)S1)OC
Option C: CNC(=O)ON=C1SCCS1
|
B < A < C
|
scaffold
|
N=C1SCCS1
|
[
"B",
"A",
"C"
] |
[
"COP(=O)(N=C1SCC(C)S1)OC",
"CCOP(=O)(N=C1SCCS1)OCC",
"CNC(=O)ON=C1SCCS1"
] |
[
3.838,
4.458,
4.807
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1.
Options:
Option A: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
Option B: CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
Option C: O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
|
B < C < A
|
scaffold
|
O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1
|
[
"B",
"C",
"A"
] |
[
"CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1",
"O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1",
"O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1"
] |
[
2.49,
3.068,
3.468
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(CN1CCNCC1)NN=Cc1ccco1.
Options:
Option A: CCN(CC)C(=O)N1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1
Option B: CN1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1
Option C: CC(=O)N1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1
|
B < C < A
|
scaffold
|
O=C(CN1CCNCC1)NN=Cc1ccco1
|
[
"B",
"C",
"A"
] |
[
"CN1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1",
"CC(=O)N1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1",
"CCN(CC)C(=O)N1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1"
] |
[
2.475,
2.966,
3.677
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(Cc1cn(C(=O)c2ccccc2)c2ccccc12)Oc1ccccc1.
Options:
Option A: COc1ccc2c(c1)c(CC(=O)Oc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
Option B: COc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
Option C: COc1ccc2c(c1)c(CC(=O)Oc1cccc(C(F)(F)F)c1)c(C)n2C(=O)c1ccc(Cl)cc1
|
A < C < B
|
scaffold
|
O=C(Cc1cn(C(=O)c2ccccc2)c2ccccc12)Oc1ccccc1
|
[
"A",
"C",
"B"
] |
[
"COc1ccc2c(c1)c(CC(=O)Oc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1",
"COc1ccc2c(c1)c(CC(=O)Oc1cccc(C(F)(F)F)c1)c(C)n2C(=O)c1ccc(Cl)cc1",
"COc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1"
] |
[
2.7430000000000003,
3.213,
3.905
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(Cn1c(=O)sc2ccccc21)N1CCNCC1.
Options:
Option A: O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCNCC1
Option B: O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1
Option C: CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
|
B < A < C
|
scaffold
|
O=C(Cn1c(=O)sc2ccccc21)N1CCNCC1
|
[
"B",
"A",
"C"
] |
[
"O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1",
"O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCNCC1",
"CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1"
] |
[
1.995,
2.628,
2.707
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1.
Options:
Option A: COc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1OC
Option B: CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
Option C: O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1
|
B < A < C
|
scaffold
|
O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1
|
[
"B",
"A",
"C"
] |
[
"CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"COc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1OC",
"O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1"
] |
[
1.812,
2.234,
2.318
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(NCSc1ccccc1)Oc1cccc2c1OCC2.
Options:
Option A: CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Cl)cc3)c2O1
Option B: CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Br)cc3)c2O1
Option C: CC1(C)Cc2cccc(OC(=O)NCSc3ccc(C(C)(C)C)cc3)c2O1
|
C < A < B
|
scaffold
|
O=C(NCSc1ccccc1)Oc1cccc2c1OCC2
|
[
"C",
"A",
"B"
] |
[
"CC1(C)Cc2cccc(OC(=O)NCSc3ccc(C(C)(C)C)cc3)c2O1",
"CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Cl)cc3)c2O1",
"CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Br)cc3)c2O1"
] |
[
3.489,
4.163,
4.213
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(Nc1ccccc1)c1ccccc1.
Options:
Option A: Nc1ccc(C(=O)Nc2ccccc2N)cc1
Option B: Cc1cccc(C)c1N(CCCC(=O)O)C(=O)c1ccc(Cl)cc1
Option C: Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1
|
C < B < A
|
scaffold
|
O=C(Nc1ccccc1)c1ccccc1
|
[
"C",
"B",
"A"
] |
[
"Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1",
"Cc1cccc(C)c1N(CCCC(=O)O)C(=O)c1ccc(Cl)cc1",
"Nc1ccc(C(=O)Nc2ccccc2N)cc1"
] |
[
1.43,
2.26,
3.379
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(Nc1ccccc1)c1ccoc1.
Options:
Option A: Cc1cc(C(=O)Nc2ccccc2)c(C)o1
Option B: Cc1oc(C)c(C(=O)Nc2ccccc2)c1C
Option C: Cc1occc1C(=O)Nc1ccccc1
|
C < B < A
|
scaffold
|
O=C(Nc1ccccc1)c1ccoc1
|
[
"C",
"B",
"A"
] |
[
"Cc1occc1C(=O)Nc1ccccc1",
"Cc1oc(C)c(C(=O)Nc2ccccc2)c1C",
"Cc1cc(C(=O)Nc2ccccc2)c(C)o1"
] |
[
1.193,
2.193,
3.527
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(Nc1ccccn1)C1=Cc2sccc2S(=O)(=O)N1.
Options:
Option A: CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C(C)(C)C)c2sc(Cl)cc2S1(=O)=O
Option B: CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
Option C: CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O
|
B < A < C
|
scaffold
|
O=C(Nc1ccccn1)C1=Cc2sccc2S(=O)(=O)N1
|
[
"B",
"A",
"C"
] |
[
"CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O",
"CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C(C)(C)C)c2sc(Cl)cc2S1(=O)=O",
"CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O"
] |
[
3.63,
4.268,
4.812
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(OC1CCC(N2CCCCC2)CC1)c1ccccc1.
Options:
Option A: O=C(OC1CCC(N2CCCCC2)CC1)c1ccc([N+](=O)[O-])cc1
Option B: O=C(OC1CCC(N2CCCCC2)CC1)c1ccccc1
Option C: COc1cc(C(=O)OC2CCC(N3CCCCC3)CC2)cc(OC)c1OC
|
A < B < C
|
scaffold
|
O=C(OC1CCC(N2CCCCC2)CC1)c1ccccc1
|
[
"A",
"B",
"C"
] |
[
"O=C(OC1CCC(N2CCCCC2)CC1)c1ccc([N+](=O)[O-])cc1",
"O=C(OC1CCC(N2CCCCC2)CC1)c1ccccc1",
"COc1cc(C(=O)OC2CCC(N3CCCCC3)CC2)cc(OC)c1OC"
] |
[
2.01,
2.5660000000000003,
2.764
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1.
Options:
Option A: CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
Option B: CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
Option C: CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
|
C < A < B
|
scaffold
|
O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1
|
[
"C",
"A",
"B"
] |
[
"CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1",
"CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1",
"CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C"
] |
[
2.86,
3.774,
4.288
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(OCc1ccccc1)C1CC1.
Options:
Option A: Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
Option B: CC(C)=CC1C(C(=O)OCc2ccc(C)cc2C)C1(C)C
Option C: COCc1ccc(COC(=O)C2C(C=C(C)C)C2(C)C)cc1
|
B < C < A
|
scaffold
|
O=C(OCc1ccccc1)C1CC1
|
[
"B",
"C",
"A"
] |
[
"CC(C)=CC1C(C(=O)OCc2ccc(C)cc2C)C1(C)C",
"COCc1ccc(COC(=O)C2C(C=C(C)C)C2(C)C)cc1",
"Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F"
] |
[
0.855,
2.526,
4.28
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(OCc1ccccc1)c1ccccc1.
Options:
Option A: O=C(OCc1ccccc1)c1ccccc1O
Option B: CCCCC(CC)COC(=O)c1ccccc1C(=O)OCc1ccccc1
Option C: CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
|
B < A < C
|
scaffold
|
O=C(OCc1ccccc1)c1ccccc1
|
[
"B",
"A",
"C"
] |
[
"CCCCC(CC)COC(=O)c1ccccc1C(=O)OCc1ccccc1",
"O=C(OCc1ccccc1)c1ccccc1O",
"CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1"
] |
[
0.7879999999999999,
2.011,
2.127
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(c1ccccc1)c1ccccc1.
Options:
Option A: O=C(c1ccccc1)c1ccc(O)cc1
Option B: CCOC(=O)N(c1cccc(C(=O)c2ccccc2)c1)S(=O)(=O)C(F)(F)F
Option C: CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
|
A < B < C
|
scaffold
|
O=C(c1ccccc1)c1ccccc1
|
[
"A",
"B",
"C"
] |
[
"O=C(c1ccccc1)c1ccc(O)cc1",
"CCOC(=O)N(c1cccc(C(=O)c2ccccc2)c1)S(=O)(=O)C(F)(F)F",
"CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1"
] |
[
1.215,
1.931,
3.61
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(c1ccccc1)c1cccs1.
Options:
Option A: CN(CCO)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O
Option B: CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
Option C: CC(C)(C)c1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O
|
C < A < B
|
scaffold
|
O=C(c1ccccc1)c1cccs1
|
[
"C",
"A",
"B"
] |
[
"CC(C)(C)c1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O",
"CN(CCO)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O",
"CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1"
] |
[
2.291,
2.541,
3.567
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C(c1ccccc1)n1ccc2ccccc21.
Options:
Option A: CCOC(=O)C(C(C)=O)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Option B: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
Option C: COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
|
C < A < B
|
scaffold
|
O=C(c1ccccc1)n1ccc2ccccc21
|
[
"C",
"A",
"B"
] |
[
"COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1",
"CCOC(=O)C(C(C)=O)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1"
] |
[
2.525,
3.429,
5.17
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C(=C2C=CNC=C2)C(=O)c2ccccc21.
Options:
Option A: CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
Option B: COCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
Option C: CC(C)N1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
|
C < A < B
|
scaffold
|
O=C1C(=C2C=CNC=C2)C(=O)c2ccccc21
|
[
"C",
"A",
"B"
] |
[
"CC(C)N1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1",
"CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1",
"COCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1"
] |
[
2.262,
2.882,
2.905
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C(c2ccccc2)=Cc2ccccc21.
Options:
Option A: CC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
Option B: CCCCC(CC)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
Option C: CCCCCCCCCCCC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
|
A < C < B
|
scaffold
|
O=C1C(c2ccccc2)=Cc2ccccc21
|
[
"A",
"C",
"B"
] |
[
"CC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21",
"CCCCCCCCCCCC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21",
"CCCCC(CC)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21"
] |
[
1.5830000000000002,
1.672,
4.388
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1.
Options:
Option A: CC1OC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)CC3OC=O)CC2OC=O)CC(OC=O)C1OC=O
Option B: CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
Option C: COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C
|
A < B < C
|
scaffold
|
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1
|
[
"A",
"B",
"C"
] |
[
"CC1OC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)CC3OC=O)CC2OC=O)CC(OC=O)C1OC=O",
"CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O",
"COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C"
] |
[
4.373,
4.441,
4.981
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=C2CCC3C4CCCC4CCC3C2CC1.
Options:
Option A: CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1O
Option B: CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
Option C: CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
|
A < C < B
|
scaffold
|
O=C1C=C2CCC3C4CCCC4CCC3C2CC1
|
[
"A",
"C",
"B"
] |
[
"CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1O",
"CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C",
"CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C"
] |
[
1.398,
1.98,
2.537
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=CC(=O)C=C1.
Options:
Option A: COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
Option B: O=C1C=CC(=O)C=C1
Option C: O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
|
A < C < B
|
scaffold
|
O=C1C=CC(=O)C=C1
|
[
"A",
"C",
"B"
] |
[
"COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O",
"O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl",
"O=C1C=CC(=O)C=C1"
] |
[
1.529,
1.789,
2.92
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=CC(=O)N1c1ccccc1.
Options:
Option A: O=C1C=CC(=O)N1c1ccccc1
Option B: O=C1C=CC(=O)N1c1ccccc1Cl
Option C: Cc1ccc(N2C(=O)C=CC2=O)cc1
|
C < B < A
|
scaffold
|
O=C1C=CC(=O)N1c1ccccc1
|
[
"C",
"B",
"A"
] |
[
"Cc1ccc(N2C(=O)C=CC2=O)cc1",
"O=C1C=CC(=O)N1c1ccccc1Cl",
"O=C1C=CC(=O)N1c1ccccc1"
] |
[
2.421,
2.6010000000000004,
2.964
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=CC(=O)O1.
Options:
Option A: O=C(CCCl)OC1=C(OC(=O)CCCl)C(=O)OC1=O
Option B: O=C1C=CC(=O)O1
Option C: CCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O
|
C < A < B
|
scaffold
|
O=C1C=CC(=O)O1
|
[
"C",
"A",
"B"
] |
[
"CCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O",
"O=C(CCCl)OC1=C(OC(=O)CCCl)C(=O)OC1=O",
"O=C1C=CC(=O)O1"
] |
[
1.256,
1.648,
2.389
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=CC(=O)c2ccccc21.
Options:
Option A: CC1=CC(=O)c2c(O)cccc2C1=O
Option B: O=C1C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c2ccccc21
Option C: O=C1C(O)=C(CC=C(Cl)Cl)C(=O)c2ccccc21
|
B < C < A
|
scaffold
|
O=C1C=CC(=O)c2ccccc21
|
[
"B",
"C",
"A"
] |
[
"O=C1C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c2ccccc21",
"O=C1C(O)=C(CC=C(Cl)Cl)C(=O)c2ccccc21",
"CC1=CC(=O)c2c(O)cccc2C1=O"
] |
[
1.435,
3.003,
3.462
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=CC(OC(=O)C2CC2)C1.
Options:
Option A: C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
Option B: C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
Option C: C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O
|
A < B < C
|
scaffold
|
O=C1C=CC(OC(=O)C2CC2)C1
|
[
"A",
"B",
"C"
] |
[
"C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O",
"C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O",
"C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O"
] |
[
2.546,
3.1010000000000004,
3.27
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21.
Options:
Option A: CCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
Option B: CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
Option C: CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C
|
B < C < A
|
scaffold
|
O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21
|
[
"B",
"C",
"A"
] |
[
"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C",
"CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C",
"CCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C"
] |
[
2.143,
2.161,
3.18
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=CCC1.
Options:
Option A: CCC=CCC1=C(C)CCC1=O
Option B: O=C1C(Cl)=C(Cl)C(Cl)(Cl)C1(Cl)Cl
Option C: CCCCCC1=C(C)CCC1=O
|
A < C < B
|
scaffold
|
O=C1C=CCC1
|
[
"A",
"C",
"B"
] |
[
"CCC=CCC1=C(C)CCC1=O",
"CCCCCC1=C(C)CCC1=O",
"O=C1C(Cl)=C(Cl)C(Cl)(Cl)C1(Cl)Cl"
] |
[
1.517,
1.823,
3.21
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=CCCC1.
Options:
Option A: CCSC(C)CC1CC(=O)C(C(CC)=NOCC=CCl)=C(O)C1
Option B: CC1=CC(=O)C(C(C)C)CC1
Option C: C=C(C)C1CC=C(C)C(=O)C1
|
B < A < C
|
scaffold
|
O=C1C=CCCC1
|
[
"B",
"A",
"C"
] |
[
"CC1=CC(=O)C(C(C)C)CC1",
"CCSC(C)CC1CC(=O)C(C(CC)=NOCC=CCl)=C(O)C1",
"C=C(C)C1CC=C(C)C(=O)C1"
] |
[
1.793,
2.423,
4.607
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1C=CNC2CCCCN12.
Options:
Option A: CCOC(=O)C1=CNC2CCCC(C)N2C1=O
Option B: CCOC(=O)C1=CN(C)C2CCCC(C)N2C1=O
Option C: CCOC(=O)C1=CN(C(=O)OCC)C2CCCC(C)N2C1=O
|
A < C < B
|
scaffold
|
O=C1C=CNC2CCCCN12
|
[
"A",
"C",
"B"
] |
[
"CCOC(=O)C1=CNC2CCCC(C)N2C1=O",
"CCOC(=O)C1=CN(C(=O)OCC)C2CCCC(C)N2C1=O",
"CCOC(=O)C1=CN(C)C2CCCC(C)N2C1=O"
] |
[
1.979,
2.31,
2.824
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CC(=O)N(c2ccccc2)N1c1ccccc1.
Options:
Option A: CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
Option B: CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
Option C: CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
|
C < B < A
|
scaffold
|
O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
|
[
"C",
"B",
"A"
] |
[
"CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O",
"CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O",
"CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O"
] |
[
2.378,
2.651,
3.1
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CC(=O)NC(=O)N1.
Options:
Option A: CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
Option B: CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O
Option C: CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O
|
A < C < B
|
scaffold
|
O=C1CC(=O)NC(=O)N1
|
[
"A",
"C",
"B"
] |
[
"CCC1(CCC(C)C)C(=O)NC(=O)NC1=O",
"CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O",
"CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O"
] |
[
2.957,
3.506,
4.05
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CC(CCC2CCCCC2=O)CC(=O)N1.
Options:
Option A: CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
Option B: CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
Option C: CC1CC(C)(O)CC(C(O)CC2CC(=O)NC(=O)C2)C1=O
|
C < B < A
|
scaffold
|
O=C1CC(CCC2CCCCC2=O)CC(=O)N1
|
[
"C",
"B",
"A"
] |
[
"CC1CC(C)(O)CC(C(O)CC2CC(=O)NC(=O)C2)C1=O",
"CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1",
"CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1"
] |
[
4.996,
5.148,
6.332000000000001
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CC=NN1c1ccccc1.
Options:
Option A: CC1=NN(c2ccc(C)cc2)C(=O)C1
Option B: CCCC1=NN(c2ccccc2)C(=O)C1C=O
Option C: CC1=NN(c2ccccc2)C(=O)C1
|
A < C < B
|
scaffold
|
O=C1CC=NN1c1ccccc1
|
[
"A",
"C",
"B"
] |
[
"CC1=NN(c2ccc(C)cc2)C(=O)C1",
"CC1=NN(c2ccccc2)C(=O)C1",
"CCCC1=NN(c2ccccc2)C(=O)C1C=O"
] |
[
1.403,
1.6969999999999998,
2.479
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CCC(=O)N1.
Options:
Option A: CCC1(C)CC(=O)NC1=O
Option B: COP(=S)(OC)SCN1C(=O)CCC1=O
Option C: O=C1CCC(=O)N1
|
C < A < B
|
scaffold
|
O=C1CCC(=O)N1
|
[
"C",
"A",
"B"
] |
[
"O=C1CCC(=O)N1",
"CCC1(C)CC(=O)NC1=O",
"COP(=S)(OC)SCN1C(=O)CCC1=O"
] |
[
0.85,
1.89,
4.585
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CCC(=O)O1.
Options:
Option A: CCCCCCCCCC=CCC1CC(=O)OC1=O
Option B: O=C1CCC(=O)O1
Option C: CC(C)=CC1C(=O)OC(=O)C1(C=C(C)C)C=C(C)C
|
B < A < C
|
scaffold
|
O=C1CCC(=O)O1
|
[
"B",
"A",
"C"
] |
[
"O=C1CCC(=O)O1",
"CCCCCCCCCC=CCC1CC(=O)OC1=O",
"CC(C)=CC1C(=O)OC(=O)C1(C=C(C)C)C=C(C)C"
] |
[
1.821,
2.019,
2.446
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CCCC1.
Options:
Option A: CCCCC(C)(C)C(O)C=CC1C(C)CC(=O)C1CC=CCCCC(=O)O
Option B: CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O
Option C: CC(=O)C1CCCC1=O
|
C < B < A
|
scaffold
|
O=C1CCCC1
|
[
"C",
"B",
"A"
] |
[
"CC(=O)C1CCCC1=O",
"CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O",
"CCCCC(C)(C)C(O)C=CC1C(C)CC(=O)C1CC=CCCCC(=O)O"
] |
[
2.158,
3.192,
4.236000000000001
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CCCCC1.
Options:
Option A: CC(C)(C)C1CCC(=O)CC1
Option B: O=C1CCCCC1
Option C: CC1(C)CC(=O)CC(C)(C#N)C1
|
A < B < C
|
scaffold
|
O=C1CCCCC1
|
[
"A",
"B",
"C"
] |
[
"CC(C)(C)C1CCC(=O)CC1",
"O=C1CCCCC1",
"CC1(C)CC(=O)CC(C)(C#N)C1"
] |
[
1.489,
1.806,
3.429
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CCCN1.
Options:
Option A: C=CN1CCCC1=O
Option B: O=C1CCCN1
Option C: O=C1CCCN1CCO
|
C < A < B
|
scaffold
|
O=C1CCCN1
|
[
"C",
"A",
"B"
] |
[
"O=C1CCCN1CCO",
"C=CN1CCCC1=O",
"O=C1CCCN1"
] |
[
0.952,
1.879,
2.414
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CCCO1.
Options:
Option A: CCOP(=O)(OCC)SC1CCOC1=O
Option B: CCCCCC1CCC(=O)O1
Option C: CCCCCCCC1CCC(=O)O1
|
C < B < A
|
scaffold
|
O=C1CCCO1
|
[
"C",
"B",
"A"
] |
[
"CCCCCCCC1CCC(=O)O1",
"CCCCCC1CCC(=O)O1",
"CCOP(=O)(OCC)SC1CCOC1=O"
] |
[
0.998,
1.374,
3.007
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CCN(c2ccccc2)N1.
Options:
Option A: CC1(CO)CN(c2ccccc2)NC1=O
Option B: CC1(C)CN(c2ccccc2)NC1=O
Option C: O=C1CCN(c2ccccc2)N1
|
A < C < B
|
scaffold
|
O=C1CCN(c2ccccc2)N1
|
[
"A",
"C",
"B"
] |
[
"CC1(CO)CN(c2ccccc2)NC1=O",
"O=C1CCN(c2ccccc2)N1",
"CC1(C)CN(c2ccccc2)NC1=O"
] |
[
2.562,
2.909,
3.802
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CN=C(c2ccccc2)c2ccccc2N1.
Options:
Option A: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
Option B: O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
Option C: C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
|
C < B < A
|
scaffold
|
O=C1CN=C(c2ccccc2)c2ccccc2N1
|
[
"C",
"B",
"A"
] |
[
"C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21",
"O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1",
"CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21"
] |
[
1.725,
2.1830000000000003,
2.908
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1CNC(=O)N1.
Options:
Option A: CC1(C)C(=O)N(Cl)C(=O)N1Br
Option B: CC1(C)C(=O)N(Br)C(=O)N1Br
Option C: CC1(C)NC(=O)NC1=O
|
C < A < B
|
scaffold
|
O=C1CNC(=O)N1
|
[
"C",
"A",
"B"
] |
[
"CC1(C)NC(=O)NC1=O",
"CC1(C)C(=O)N(Cl)C(=O)N1Br",
"CC1(C)C(=O)N(Br)C(=O)N1Br"
] |
[
1.216,
2.24,
3.0580000000000003
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1N=C2c3ccccc3N=CN2C1=Cc1ccccc1.
Options:
Option A: O=C1N=C2c3ccccc3N=CN2C1=Cc1ccc([N+](=O)[O-])cc1
Option B: COc1ccc(C=C2C(=O)N=C3c4ccccc4N=CN23)cc1
Option C: O=C1N=C2c3ccccc3N=CN2C1=Cc1ccccc1
|
A < C < B
|
scaffold
|
O=C1N=C2c3ccccc3N=CN2C1=Cc1ccccc1
|
[
"A",
"C",
"B"
] |
[
"O=C1N=C2c3ccccc3N=CN2C1=Cc1ccc([N+](=O)[O-])cc1",
"O=C1N=C2c3ccccc3N=CN2C1=Cc1ccccc1",
"COc1ccc(C=C2C(=O)N=C3c4ccccc4N=CN23)cc1"
] |
[
2.392,
2.925,
3.07
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1NC(=O)C2C3C(C(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12.
Options:
Option A: CCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
Option B: CCCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
Option C: O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12
|
A < B < C
|
scaffold
|
O=C1NC(=O)C2C3C(C(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12
|
[
"A",
"B",
"C"
] |
[
"CCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O",
"CCCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O",
"O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12"
] |
[
4.205,
4.8,
5.129
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1NC(=O)C2CC=CCC12.
Options:
Option A: O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
Option B: CCCCN1C(=O)C2CC=CCC2C1=O
Option C: O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
|
C < B < A
|
scaffold
|
O=C1NC(=O)C2CC=CCC12
|
[
"C",
"B",
"A"
] |
[
"O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl",
"CCCCN1C(=O)C2CC=CCC2C1=O",
"O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl"
] |
[
1.524,
1.934,
2.145
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1NC(=O)c2cccc3cccc1c23.
Options:
Option A: CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O
Option B: O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
Option C: CCOP(=S)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O
|
B < C < A
|
scaffold
|
O=C1NC(=O)c2cccc3cccc1c23
|
[
"B",
"C",
"A"
] |
[
"O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O",
"CCOP(=S)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O",
"CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O"
] |
[
1.85,
2.864,
3.698
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1NC(=O)c2ccccc21.
Options:
Option A: CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
Option B: O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
Option C: COP(=O)(OC)SCN1C(=O)c2ccccc2C1=O
|
B < C < A
|
scaffold
|
O=C1NC(=O)c2ccccc21
|
[
"B",
"C",
"A"
] |
[
"O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl",
"COP(=O)(OC)SCN1C(=O)c2ccccc2C1=O",
"CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O"
] |
[
1.595,
3.78,
4.896
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1NCOc2ccccc21.
Options:
Option A: CC1NC(=O)c2ccccc2O1
Option B: O=C1NC(CCCl)Oc2ccccc21
Option C: Nc1ccc2c(c1)C(=O)NC(CCCl)O2
|
B < C < A
|
scaffold
|
O=C1NCOc2ccccc21
|
[
"B",
"C",
"A"
] |
[
"O=C1NC(CCCl)Oc2ccccc21",
"Nc1ccc2c(c1)C(=O)NC(CCCl)O2",
"CC1NC(=O)c2ccccc2O1"
] |
[
1.3259999999999998,
2.064,
2.202
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1.
Options:
Option A: Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)Nc3ccccc32)ccc1O
Option B: O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
Option C: CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
|
C < A < B
|
scaffold
|
O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1
|
[
"C",
"A",
"B"
] |
[
"CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1",
"Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)Nc3ccccc32)ccc1O",
"O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1"
] |
[
2.325,
2.822,
3.547
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1OCCO1.
Options:
Option A: O=C1OCC(CCl)O1
Option B: CC1COC(=O)O1
Option C: O=C1OCCO1
|
B < C < A
|
scaffold
|
O=C1OCCO1
|
[
"B",
"C",
"A"
] |
[
"CC1COC(=O)O1",
"O=C1OCCO1",
"O=C1OCC(CCl)O1"
] |
[
0.547,
0.945,
3.232
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1OCc2ccccc21.
Options:
Option A: CCCCC1OC(=O)c2ccccc21
Option B: O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21
Option C: COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2
|
B < A < C
|
scaffold
|
O=C1OCc2ccccc21
|
[
"B",
"A",
"C"
] |
[
"O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21",
"CCCCC1OC(=O)c2ccccc21",
"COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2"
] |
[
1.133,
1.89,
2.959
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1c2ccccc2C(=O)C1c1ccccc1.
Options:
Option A: O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1
Option B: O=C1c2ccc(Br)cc2C(=O)C1c1ccccc1
Option C: Cc1cc(C)c(C2C(=O)c3ccccc3C2=O)c(C)c1
|
C < A < B
|
scaffold
|
O=C1c2ccccc2C(=O)C1c1ccccc1
|
[
"C",
"A",
"B"
] |
[
"Cc1cc(C)c(C2C(=O)c3ccccc3C2=O)c(C)c1",
"O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1",
"O=C1c2ccc(Br)cc2C(=O)C1c1ccccc1"
] |
[
2.422,
2.947,
3.303
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1c2ccccc2C(=O)c2ccccc21.
Options:
Option A: Nc1ccc(O)c2c1C(=O)c1c(N)c(Br)cc(O)c1C2=O
Option B: O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2[N+](=O)[O-]
Option C: COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O
|
A < B < C
|
scaffold
|
O=C1c2ccccc2C(=O)c2ccccc21
|
[
"A",
"B",
"C"
] |
[
"Nc1ccc(O)c2c1C(=O)c1c(N)c(Br)cc(O)c1C2=O",
"O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2[N+](=O)[O-]",
"COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O"
] |
[
1.446,
2.172,
2.479
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1c2ccccc2COc2ccccc21.
Options:
Option A: O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
Option B: CC(C(=O)O)c1ccc2c(c1)OCc1cc(Cl)ccc1C2=O
Option C: O=C(O)Cc1ccc2c(c1)OCc1ccccc1C2=O
|
A < C < B
|
scaffold
|
O=C1c2ccccc2COc2ccccc21
|
[
"A",
"C",
"B"
] |
[
"O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2",
"O=C(O)Cc1ccc2c(c1)OCc1ccccc1C2=O",
"CC(C(=O)O)c1ccc2c(c1)OCc1cc(Cl)ccc1C2=O"
] |
[
3.273,
3.387,
4.422
] |
Task: Rank the following 3 molecules by Acute Toxicity (Oral Rat LD50) from LEAST TOXIC to MOST TOXIC.
Constraint: All molecules share the scaffold O=C1c2ccccc2Cc2ccccc21.
Options:
Option A: CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21
Option B: CCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21
Option C: CC(=O)OC1c2cccc(O)c2C(=O)c2c(O)cccc21
|
A < C < B
|
scaffold
|
O=C1c2ccccc2Cc2ccccc21
|
[
"A",
"C",
"B"
] |
[
"CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21",
"CC(=O)OC1c2cccc(O)c2C(=O)c2c(O)cccc21",
"CCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21"
] |
[
2.273,
2.9130000000000003,
3.3110000000000004
] |
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